Concept
Général de brigade
Publications associées (53)
THE PHASE TRANSITION FOR PLANAR GAUSSIAN PERCOLATION MODELS WITHOUT FKG
We develop techniques to study the phase transition for planar Gaussian percolation models that are not (necessarily) positively correlated. These models lack the property of positive associations (also known as the 'FKG inequality'), and hence many classi ...
Cleveland2023Theoretical Prediction of Two-Dimensional Materials, Behavior, and Properties
Predictive modeling of two-dimensional (2D) materials is at the crossroad of two current rapidly growing interests: 2D materials per se, massively sought after and explored in experimental laboratories, and materials theoretical-computational models in gen ...
2021A data-driven perspective on the colours of metal-organic frameworks
Berend Smit, Luc Patiny, Seyedmohamad Moosavi, Kevin Maik Jablonka, Mehrdad Asgari, Christopher Patrick Ireland
Colour is at the core of chemistry and has been fascinating humans since ancient times. It is also a key descriptor of optoelectronic properties of materials and is often used to assess the success of a synthesis. However, predicting the colour of a materi ...
2021Mixing and diffusion for rough shear flows
Maria Colombo, Klaus Martin Widmayer
This article addresses mixing and diffusion properties of passive scalars advected by rough () shear flows. We show that in general, one cannot expect a rough shear flow to increase the rate of inviscid mixing to more than that of a smooth shear ...
2021How important are the residual nonadiabatic couplings for an accurate simulation of nonadiabatic quantum dynamics in a quasidiabatic representation?
Diabatization of the molecular Hamiltonian is a standard approach to remove the singularities of nonadiabatic couplings at conical intersections of adiabatic potential energy surfaces. In general, it is impossible to eliminate the nonadiabatic couplings en ...
2021